GENERAL INFO

Title: 000271549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -642.960726232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1807 -0.0001 0.3541 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8096 -111.2845 -96.7732 -8.1498 -0.6179 -1.6954

JOB |

Energies

Energy Value Units
SCF Done: -642.960766801 Eh
Zero-point correction 0.185391 Eh
Thermal correction to Energy 0.199352 Eh
Thermal correction to Enthalpy 0.200296 Eh
Thermal correction to Gibbs Free Energy 0.143726 Eh
Sum of electronic and zero-point Energies -642.775376 Eh
Sum of electronic and thermal Energies -642.761415 Eh
Sum of electronic and thermal Enthalpies -642.760471 Eh
Sum of electronic and thermal Free Energies -642.817041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1741 -0.1929 0.3612 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2120 -112.1822 -96.8140 -6.5752 0.2989 1.8292

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